CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	¹A^'
1	2	yes	C1	¹A

Conformer 1 (CS)

Jump to S1C2

Energy calculated at PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-616.400016
Energy at 298.15K	-616.406954
HF Energy	-616.400016
Nuclear repulsion energy	204.054970

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBEultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3059	9.74
2	A'	3064	3022	15.55
3	A'	3063	3021	11.55
4	A'	2994	2953	21.02
5	A'	2969	2928	27.90
6	A'	1716	1692	0.67
7	A'	1456	1436	10.85
8	A'	1431	1411	2.31
9	A'	1374	1355	2.25
10	A'	1291	1274	2.82
11	A'	1281	1263	34.51
12	A'	1257	1240	5.72
13	A'	1102	1087	0.25
14	A'	1026	1012	12.72
15	A'	893	881	12.19
16	A'	696	687	21.32
17	A'	571	564	5.46
18	A'	327	323	1.26
19	A'	165	163	0.91
20	A"	3040	2998	7.04
21	A"	3027	2985	17.63
22	A"	1442	1423	6.62
23	A"	1158	1142	1.85
24	A"	1029	1014	0.00
25	A"	960	946	30.83
26	A"	915	902	0.11
27	A"	699	689	0.42
28	A"	235	232	3.71
29	A"	203	200	2.96
30	A"	113	111	1.40

Unscaled Zero Point Vibrational Energy (zpe) 21298.5 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 21006.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-31G**

A	B	C
0.34621	0.05935	0.05165

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.317	0.303	0.000
C2	0.000	1.022	0.000
C3	1.230	0.486	0.000
C4	2.506	1.275	0.000
Cl5	-1.204	-1.505	0.000
H6	-1.913	0.570	0.889
H7	-1.913	0.570	-0.889
H8	-0.113	2.116	0.000
H9	1.322	-0.607	0.000
H10	2.319	2.361	0.000
H11	3.123	1.034	0.884
H12	3.123	1.034	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.5004	2.5536	3.9445	1.8118	1.1032	1.1032	2.1762	2.7916	4.1779	4.5860	4.5860
C2	1.5004		1.3417	2.5186	2.7990	2.1575	2.1575	1.1002	2.0980	2.6777	3.2458	3.2458
C3	2.5536	1.3417		1.5002	3.1443	3.2677	3.2677	2.1124	1.0971	2.1683	2.1600	2.1600
C4	3.9445	2.5186	1.5002		4.6358	4.5624	4.5624	2.7509	2.2239	1.1017	1.1048	1.1048
Cl5	1.8118	2.7990	3.1443	4.6358		2.3666	2.3666	3.7819	2.6804	5.2301	5.0941	5.0941
H6	1.1032	2.1575	3.2677	4.5624	2.3666		1.7780	2.5337	3.5557	4.6806	5.0577	5.3594
H7	1.1032	2.1575	3.2677	4.5624	2.3666	1.7780		2.5337	3.5557	4.6806	5.3594	5.0577
H8	2.1762	1.1002	2.1124	2.7509	3.7819	2.5337	2.5337		3.0786	2.4445	3.5252	3.5252
H9	2.7916	2.0980	1.0971	2.2239	2.6804	3.5557	3.5557	3.0786		3.1313	2.5923	2.5923
H10	4.1779	2.6777	2.1683	1.1017	5.2301	4.6806	4.6806	2.4445	3.1313		1.7857	1.7857
H11	4.5860	3.2458	2.1600	1.1048	5.0941	5.0577	5.3594	3.5252	2.5923	1.7857		1.7679
H12	4.5860	3.2458	2.1600	1.1048	5.0941	5.3594	5.0577	3.5252	2.5923	1.7857	1.7679

picture of 2-Butene, 1-chloro- state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	127.838	C1	C2	H8	112.705
C2	C1	Cl5	115.029	C2	C1	H6	111.004
C2	C1	H7	111.004	C2	C3	C4	124.712
C2	C3	H9	118.347	C3	C2	H8	119.457
C3	C4	H10	111.974	C3	C4	H11	111.120
C3	C4	H12	111.120	C4	C3	H9	116.941
Cl5	C1	H6	105.988	Cl5	C1	H7	105.988
H6	C1	H7	107.380	H10	C4	H11	108.056
H10	C4	H12	108.056	H11	C4	H12	106.277

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.375
2	C	-0.073
3	C	-0.051
4	C	-0.410
5	Cl	-0.070
6	H	0.178
7	H	0.178
8	H	0.103
9	H	0.120
10	H	0.125
11	H	0.138
12	H	0.138

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.353	1.978	0.000	2.009
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.025	-2.456	0.000
y	-2.456	-38.212	0.000
z	0.000	0.000	-39.025

Traceless
	x	y	z
x	3.594	-2.456	0.000
y	-2.456	-1.187	0.000
z	0.000	0.000	-2.407

Polar
3z²-r²	-4.814
x²-y²	3.188
xy	-2.456
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.297	0.587	0.000
y	0.587	8.675	0.000
z	0.000	0.000	5.017

<r²> (average value of r²) Å²

<r²>	211.983
(<r²>)^1/2	14.560

Conformer 2 (C1)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G**

	hartrees
Energy at 0K	-616.402261
Energy at 298.15K	-616.409158
HF Energy	-616.402261
Nuclear repulsion energy	199.607512

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at PBEPBEultrafine/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3101	3059	19.99
2	A	3084	3042	1.65
3	A	3079	3037	27.38
4	A	3063	3021	1.47
5	A	3028	2987	14.33
6	A	3023	2981	16.52
7	A	2971	2930	22.21
8	A	1696	1673	16.93
9	A	1453	1433	13.94
10	A	1442	1422	2.41
11	A	1441	1421	8.32
12	A	1372	1354	1.97
13	A	1302	1284	3.09
14	A	1292	1274	1.19
15	A	1234	1218	43.62
16	A	1170	1154	4.52
17	A	1092	1077	0.62
18	A	1085	1070	2.81
19	A	1026	1012	0.29
20	A	970	957	27.69
21	A	925	913	14.19
22	A	865	853	3.88
23	A	772	761	11.02
24	A	650	641	73.16
25	A	482	475	1.72
26	A	341	336	6.55
27	A	271	267	2.07
28	A	210	207	1.45
29	A	154	152	2.77
30	A	88	86	0.32

Unscaled Zero Point Vibrational Energy (zpe) 21340.0 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 21047.6 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/6-31G**

A	B	C
0.48188	0.04827	0.04656

See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.770	0.837	0.094
C2	0.525	0.197	0.457
C3	1.610	0.217	-0.339
C4	2.940	-0.385	-0.001
Cl5	-2.116	-0.404	-0.095
H6	-1.135	1.522	0.874
H7	-0.712	1.374	-0.864
H8	0.569	-0.302	1.433
H9	1.532	0.713	-1.317
H10	2.931	-0.865	0.989
H11	3.231	-1.144	-0.750
H12	3.738	0.379	-0.007

Atom - Atom Distances (Å)

	C1	C2	C3	C4	Cl5	H6	H7	H8	H9	H10	H11	H12
C1		1.4889	2.4972	3.9072	1.8412	1.1005	1.0996	2.2097	2.7027	4.1711	4.5437	4.5325
C2	1.4889		1.3461	2.5264	2.7645	2.1643	2.1579	1.0973	2.1042	2.6841	3.2527	3.2519
C3	2.4972	1.3461		1.4985	3.7856	3.2730	2.6464	2.1198	1.0995	2.1639	2.1561	2.1601
C4	3.9072	2.5264	1.4985		5.0573	4.5839	4.1439	2.7724	2.2183	1.1011	1.1048	1.1048
Cl5	1.8412	2.7645	3.7856	5.0573		2.3691	2.3931	3.0912	4.0063	5.1834	5.4380	5.9075
H6	1.1005	2.1643	3.2730	4.5839	2.3691		1.7947	2.5583	3.5454	4.7170	5.3676	5.0829
H7	1.0996	2.1579	2.6464	4.1439	2.3931	1.7947		3.1182	2.3822	4.6603	4.6796	4.6395
H8	2.2097	1.0973	2.1198	2.7724	3.0912	2.5583	3.1182		3.0857	2.4687	3.5440	3.5472
H9	2.7027	2.1042	1.0995	2.2183	4.0063	3.5454	2.3822	3.0857		3.1259	2.5805	2.5879
H10	4.1711	2.6841	2.1639	1.1011	5.1834	4.7170	4.6603	2.4687	3.1259		1.7866	1.7868
H11	4.5437	3.2527	2.1561	1.1048	5.4380	5.3676	4.6796	3.5440	2.5805	1.7866		1.7683
H12	4.5325	3.2519	2.1601	1.1048	5.9075	5.0829	4.6395	3.5472	2.5879	1.7868	1.7683

picture of 2-Butene, 1-chloro- state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.416	C1	C2	H8	116.571
C2	C1	Cl5	111.799	C2	C1	H6	112.547
C2	C1	H7	112.079	C2	C3	C4	125.202
C2	C3	H9	118.375	C3	C2	H8	120.011
C3	C4	H10	111.776	C3	C4	H11	110.925
C3	C4	H12	111.248	C4	C3	H9	116.424
Cl5	C1	H6	104.454	Cl5	C1	H7	106.178
H6	C1	H7	109.326	H10	C4	H11	108.175
H10	C4	H12	108.187	H11	C4	H12	106.310

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.377
2	C	-0.038
3	C	-0.057
4	C	-0.408
5	Cl	-0.092
6	H	0.178
7	H	0.168
8	H	0.109
9	H	0.101
10	H	0.133
11	H	0.143
12	H	0.139

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.398	1.225	0.127	2.696
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.126	-2.120	-0.945
y	-2.120	-37.530	-0.719
z	-0.945	-0.719	-36.854

Traceless
	x	y	z
x	-1.934	-2.120	-0.945
y	-2.120	0.460	-0.719
z	-0.945	-0.719	1.474

Polar
3z²-r²	2.947
x²-y²	-1.596
xy	-2.120
xz	-0.945
yz	-0.719

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.297	0.122	-0.796
y	0.122	6.220	-0.352
z	-0.796	-0.352	6.589

<r²> (average value of r²) Å²

<r²>	234.256
(<r²>)^1/2	15.305

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2ClCHCHCH3 (2-Butene, 1-chloro-)

using model chemistry: PBEPBEultrafine/6-31G**

States and conformations

Conformer 1 (CS)

Conformer 2 (C1)

All results from a given calculation for CH₂ClCHCHCH₃ (2-Butene, 1-chloro-)